[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate

C22H33F5O8 — CID 161315794

About [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate

[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate (PubChem CID 161315794) has the molecular formula C22H33F5O8 and a molecular weight of 520.49 g/mol. Its IUPAC name is [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
• PubChem CID: 161315794
• Molecular Formula: C22H33F5O8
• Molecular Weight: 520.49 g/mol
• Exact Mass: 520.21
• IUPAC Name: [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1(C)COC(O)(C(F)(F)F)C1(F)F.CCC(C)(C)C(=O)OC1CCOC1=O
• InChI: InChI=1S/C12H17F5O4.C10H16O4/c1-5-8(2,3)7(18)21-9(4)6-20-11(19,10(9,13)14)12(15,16)17;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11/h19H,5-6H2,1-4H3;7H,4-6H2,1-3H3
• InChIKey: VJMASMAUBWSDML-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.49
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The IUPAC name of [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate (CID 161315794) is [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate.

What is the SMILES notation for [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The canonical SMILES for [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C)COC(O)(C(F)(F)F)C1(F)F.CCC(C)(C)C(=O)OC1CCOC1=O.

What is the InChIKey of [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The InChIKey is VJMASMAUBWSDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F5O4.C10H16O4/c1-5-8(2,3)7(18)21-9(4)6-20-11(19,10(9,13)14)12(15,16)17;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11/h19H,5-6H2,1-4H3;7H,4-6H2,1-3H3.

What are the key properties of [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 520.49 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 161315794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).